sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2000-03-06
| Name: | Bifunctional epoxide hydrolase 2 |
|---|---|
| ID: | HYES_MOUSE |
| AC: | P34914 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 31.119 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.522 | 1306.125 |
| % Hydrophobic | % Polar |
|---|---|
| 60.72 | 39.28 |
| According to VolSite | |
| HET Code: | CDU |
|---|---|
| Formula: | C17H34N2O |
| Molecular weight: | 282.465 g/mol |
| DrugBank ID: | DB03677 |
| Buried Surface Area: | 45.49 % |
| Polar Surface area: | 41.13 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| -46.2041 | -115.884 | -31.559 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C5 | CD2 | PHE- 265 | 4.46 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 333 | 3.36 | 123.91 | H-Bond (Ligand Donor) |
| C12 | CE2 | TRP- 334 | 4.37 | 0 | Hydrophobic |
| C13 | CH2 | TRP- 334 | 4.22 | 0 | Hydrophobic |
| C15 | CZ3 | TRP- 334 | 4.17 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 337 | 3.47 | 0 | Hydrophobic |
| C16 | CE | MET- 361 | 4.28 | 0 | Hydrophobic |
| C20 | CB | PRO- 369 | 4.47 | 0 | Hydrophobic |
| C20 | CG2 | VAL- 372 | 3.77 | 0 | Hydrophobic |
| C6 | CE1 | TYR- 381 | 3.61 | 0 | Hydrophobic |
| O | OE1 | GLN- 382 | 2.92 | 146.87 | H-Bond (Ligand Donor) |
| C1 | CE1 | PHE- 406 | 4.04 | 0 | Hydrophobic |
| C3 | CD1 | PHE- 406 | 3.47 | 0 | Hydrophobic |
| C1 | CD1 | ILE- 427 | 4.45 | 0 | Hydrophobic |
| O | OH | TYR- 465 | 2.64 | 155.92 | H-Bond (Protein Donor) |
| C2 | CZ2 | TRP- 524 | 4.3 | 0 | Hydrophobic |
| C3 | CH2 | TRP- 524 | 3.24 | 0 | Hydrophobic |
